[Wien] Is the Non-collinear magnetic (NCM) version of WIEN2k limited to a maximum number of atoms?

[Jerry Bettis]

Hi,
   I successfully ran a NCM WIEN2k calculation of a unit cell containing 28
atoms. Now I wish to run a super cell NCM WIEN2k calculation with 112
atoms. My procedure for obtaining initialization files for the super cell
calculation are identical to that of the unit cell calculation. However, I
receive the following error when executing 'xncm ncmsymmetry' :

forrtl: severe (64): input conversion error, unit 20, file /XXXX.struct
Image                    PC             Routine                 Line
   Source
ncmsymmetry        0829C0E4   Unknown               Unknown  Unknown

I am assuming this error is due to a limit on the number of atoms the NCM
WIEN2k package can calculate.

Thanks in advance for any help.


-- 
Jerry L. Bettis, Jr.
PhD Candidate
NCSU Chemistry Department
2620 Yarbrough Drive
Raleigh, NC  27695
http://www.ncsu.edu/chemistry

“Somewhere, out beyond all ideas of right and wrong-doing there is a field
- I’ll meet you there” - Rumi
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